(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

C19H23FN4O6 — CID 171710503

IUPAC(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
SMILESCc1[nH]c(N)nc1C(=O)N1CC[C@@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1.O=CO
InChIInChI=1S/C18H21FN4O4.CH2O2/c1-10-14(22-17(20)21-10)15(25)23-6-5-13(24)18(9-23,16(26)27)8-11-3-2-4-12(19)7-11;2-1-3/h2-4,7,13,24H,5-6,8-9H2,1H3,(H,26,27)(H3,20,21,22);1H,(H,2,3)/t13-,18-;/m1./s1
InChIKeyPLHSVPRRQZQBCU-QRGZVCNKSA-N
MW422.41 g/mol
LogP0.66
Rot. Bonds4

About (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (PubChem CID 171710503) has the molecular formula C19H23FN4O6 and a molecular weight of 422.41 g/mol. Its IUPAC name is (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
PubChem CID171710503
Molecular FormulaC19H23FN4O6
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
SMILESCc1[nH]c(N)nc1C(=O)N1CC[C@@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1.O=CO
InChIInChI=1S/C18H21FN4O4.CH2O2/c1-10-14(22-17(20)21-10)15(25)23-6-5-13(24)18(9-23,16(26)27)8-11-3-2-4-12(19)7-11;2-1-3/h2-4,7,13,24H,5-6,8-9H2,1H3,(H,26,27)(H3,20,21,22);1H,(H,2,3)/t13-,18-;/m1./s1
InChIKeyPLHSVPRRQZQBCU-QRGZVCNKSA-N
XLogP0.66
TPSA169.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-(6-aminopyridine-2-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322666
(3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 166599395
(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166614694
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid
CID 171316833
(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164698609
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
CID 171707885
(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171711374
(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317038
(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164698646
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 163308663
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568
(3R,4R)-1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164699393

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (CID 171710503) is (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is Cc1[nH]c(N)nc1C(=O)N1CC[C@@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1.O=CO.
What is the InChIKey of (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The InChIKey is PLHSVPRRQZQBCU-QRGZVCNKSA-N. The full InChI is InChI=1S/C18H21FN4O4.CH2O2/c1-10-14(22-17(20)21-10)15(25)23-6-5-13(24)18(9-23,16(26)27)8-11-3-2-4-12(19)7-11;2-1-3/h2-4,7,13,24H,5-6,8-9H2,1H3,(H,26,27)(H3,20,21,22);1H,(H,2,3)/t13-,18-;/m1./s1.
What are the key properties of (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid has a molecular weight of 422.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 171710503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).